We did a comprehensive investigation of 16 popular hybrid functionals in the transition energy simulation of time-dependent density functional theory (TD-DFT) calculations over a broad benchmark based on experimental results of aggregation-induced emission (AIE) luminogens built using a consistent methodology. The statistical difference in the performance of different hybrid functionals indicated that most popular hybrid functionals like B3LYP might not be suitable for AIEgens. Nevertheless, functionals with large HF fractions showed lower deviation. By further adjusting the HF fraction, two functionals, particularly for TD-DFT calculations of AIEgens, were reported for their high accuracy and low calculation cost.

中文翻译：

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混合功能的基准和参数调整，用于快速计算AIEgens的激发能。

我们对基于时变密度泛函理论（TD-DFT）的跃迁能量模拟中的16种流行的混合泛函进行了广泛的研究，并基于一致的方法建立的聚集诱导发射（AIE）发光剂的实验结果。不同混合功能的性能统计差异表明，最流行的混合功能（如B3LYP）可能不适合AIEgens。但是，具有较大HF分数的功能显示出较低的偏差。通过进一步调整HF分数，报告了两个功能，特别是用于AIEgens的TD-DFT计算，因为它们具有较高的准确性和较低的计算成本。